(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 715342
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(c2c(C(=O)N3CCCC3)cccn2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C23H30N4O/c1-17-8-10-18(11-9-17)20-15-27(16-21(20)25(2)3)22-19(7-6-12-24-22)23(28)26-13-4-5-14-26/h6-12,20-21H,4-5,13-16H2,1-3H3/t20-,21+/m0/s1
• InChIKey: SMFSRAVLXDAQRO-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.046199597
• LogD (pH = 7.4): 1.6597687
• Log P: 3.25526
• 摩尔折射率: 115.1943 cm^3
• 极化性: 43.1725 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.2
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4